GENERAL INFO

Title: 000249912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -891.404707102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9997 3.2357 2.0369 6.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3095 -81.9331 -100.9694 -1.2735 0.5128 -4.9981

JOB |

Energies

Energy Value Units
SCF Done: -891.404708179 Eh
Zero-point correction 0.181097 Eh
Thermal correction to Energy 0.197705 Eh
Thermal correction to Enthalpy 0.198649 Eh
Thermal correction to Gibbs Free Energy 0.134997 Eh
Sum of electronic and zero-point Energies -891.223611 Eh
Sum of electronic and thermal Energies -891.207004 Eh
Sum of electronic and thermal Enthalpies -891.206059 Eh
Sum of electronic and thermal Free Energies -891.269711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1186 -3.0819 -1.9798 6.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8037 -81.2185 -101.3988 1.7210 -1.1621 -4.5717

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